Materials Data on Co3Mo by Materials Project

Abstract

Co3Mo is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoCo8Mo4 cuboctahedra, edges with eighteen CoCo8Mo4 cuboctahedra, faces with eight equivalent MoCo12 cuboctahedra, and faces with twelve CoCo8Mo4 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.56 Å) Mo–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Mo and eight Co atoms to form distorted CoCo8Mo4 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoCo8Mo4 cuboctahedra, edges with six equivalent MoCo12 cuboctahedra, edges with twelve CoCo8Mo4 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with sixteen CoCo8Mo4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.63 Å. In the second Co site, Co is bonded to four equivalent Mo and eight equivalent Co atoms to form distorted CoCo8Mo4 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoCo8Mo4 cuboctahedra, edges with six equivalent MoCo12 cuboctahedra, edges with twelve equivalent CoCo8Mo4 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with sixteen CoCo8Mo4 cuboctahedra.